Semi-empirical SCF-MO calculations for the structural and electronic properties of single-wall InP nanotubes

Date

2004-05-14

Author

Erkoç, Şakir

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

200
views

0
downloads

The structural and electronic properties of armchair and zigzag models of single-wall InP nanotubes have been investigated qualitatively by performing semi-empirical self-consistent-field molecular orbital calculations at the level of PM3 method within the RHF formulation. It has been found that these structures are stable and they may be used as conducting nanowires in nanodevice and optoelectronic applications.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/57712

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2004.03.013

Collections

Department of Physics, Article

Suggestions

OpenMETU
Core

Theoretical investigation of quercetin and its radical isomers Erkoc, E; Erkoc, F; Keskin, N (Elsevier BV, 2003-08-01) The structural and electronic properties of quercetin and its five radical isomers have been investigated theoretically by performing semi-empirical molecular orbital theory calculations. The geometry of the systems have been optimized and the electronic properties of the systems considered have been calculated by semi-empirical self-consistend-field molecular orbital theory at the level AM1 within UHF formalism in their ground state. Conclusions have been drawn by comparing with experimental results.
Quantum chemical investigation of thalidomide molecule Erkoç, Şakir; Erkoc, F (Elsevier BV, 2005-04-14) The structural and electronic properties of the thalidomide molecule have been investigated theoretically by performing semi-empirical molecular orbital (AM1) and density functional theory calculations. The geometry of the molecule has been optimized by AM1 method and the electronic properties of the molecule have been calculated by density functional theory in its ground state.
Resveratrol and its analogues resveratrol-dihydroxyl isomers: semi-empirical SCF-MO calculations Erkoç, Şakir; Keskin, N; Erkoc, F (Elsevier BV, 2003-08-01) The structural and electronic properties of resveratrol and its three analogues resveratrol-dihydroxyl isomers have been investigated theoretically by performing semi-empirical self-consistent field molecular orbital theory calculations. The geometry of the systems have been optimized and the electronic properties have been calculated at the level of AMI method.
Theoretical investigation of hydroxytyrosol and its radicals Erkoc, F; Keskin, N; Erkoç, Şakir (Elsevier BV, 2003-05-05) The structural and electronic properties of hydroxytyrosol, its three radical isomers, and its three analogues hydroxytyrosol-dihydroxyl isomers have been investigated theoretically by performing semi-empirical self-consistent field molecular orbital theory calculations. The geometry of the systems have been optimized and the electronic properties have been calculated at the level of AMI method.
Theoretical investigation of melatonin and its hydroxy isomers Erkoc, A; Erkoc, F; Keskin, N (Elsevier BV, 2002-07-05) The structural and electronic properties of melatonin and its six hydroxy isomers have been investigated theoretically by performing semi-empirical and ab initio molecular orbital theory calculations. The geometry of the systems has been optimized considering the semi-empirical molecular orbital theory at the level of AM I, and the electronic properties of the systems have been calculated by ab initio RHF including full MP2 correlation correction in their ground state. Conclusions were drawn by comparing wi...

Citation Formats

Ş. Erkoç, “Semi-empirical SCF-MO calculations for the structural and electronic properties of single-wall InP nanotubes,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 109–113, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57712.